Gaussian 09 GINC-KIMIK2025 CBGUSER 000200224 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:23,18,15,19,20,17,10,9,7,13,14,21,11,16,22,12,6,3,5,4,8,2,1/CRV:1.2,4.2,12.3,14.3,15.3,22.1/rA:51OO1CCCCCCCCCCCCCC3CCC2CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s5;s6;s8s9;s11;s4;s12s14;s12;s11;s8;s17;s16;s2s20s21;s19;s3;s5;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;s1;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6371.inp" -scrdir="/scratch/" chk=000200224.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 20 20 20 21 21 23 8 47 22 4 5 9 24 7 8 15 6 11 25 10 12 26 10 27 28 13 19 13 29 30 31 32 14 18 33 16 17 34 35 36 16 37 38 39 40 41 21 20 42 43 44 45 46 23 22 48 49 22 50 51 1.4462 0.9771 1.2136 1.5611 1.5325 1.5387 1.1248 1.5356 1.5762 1.5344 1.5533 1.546 1.118 1.5469 1.5526 1.1186 1.5386 1.1082 1.1048 1.5559 1.4543 1.5444 1.1015 1.1021 1.1073 1.1074 1.5421 1.5307 1.1195 1.5156 1.5454 1.122 1.1004 1.1078 1.5022 1.1114 1.1102 1.0964 1.0958 1.0957 1.3452 1.5266 1.1094 1.1073 1.0968 1.0961 1.0956 1.2045 1.5183 1.1088 1.1087 1.4736 1.0909 1.0337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 8 4 4 4 5 5 9 3 3 3 7 7 8 3 3 3 6 6 11 5 5 5 10 10 12 4 4 4 10 10 27 1 1 1 4 4 13 3 3 3 13 13 29 6 6 6 7 7 31 5 5 5 14 14 18 6 6 6 16 16 17 8 8 8 9 9 35 11 11 11 16 16 37 4 4 4 39 39 40 12 12 14 12 12 12 20 20 42 11 11 11 44 44 45 17 17 17 22 22 48 16 16 22 2 2 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 22 22 22 47 5 9 24 9 24 24 7 8 15 8 15 15 6 11 25 11 25 25 10 12 26 12 26 26 10 27 28 27 28 28 4 13 19 13 19 19 13 29 30 29 30 30 7 31 32 31 32 32 14 18 33 18 33 33 16 17 34 17 34 34 9 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 14 21 21 20 42 43 42 43 43 44 45 46 45 46 46 22 48 49 48 49 49 22 50 50 20 21 21 111.2118 110.9873 104.0032 107.2384 119.4103 107.8354 106.7278 107.6965 100.1701 113.6839 115.8697 110.6065 108.5613 107.8364 112.7041 108.9747 110.8607 108.7988 107.5949 111.4422 111.0589 107.7872 110.1282 108.0635 108.2298 110.1672 109.8224 110.7914 109.9026 109.8052 106.2798 109.9638 103.642 108.8131 105.2063 114.7589 113.8472 104.0165 111.8052 111.7366 111.4744 111.3183 106.6006 113.4468 109.7389 109.4617 109.2938 108.8103 105.8019 108.5553 113.9075 107.8222 110.6075 107.8331 107.9123 113.0774 109.5203 108.5319 110.9029 106.1087 108.5296 107.0316 111.4833 108.5573 111.8407 111.1532 106.7745 113.4095 109.7383 109.2331 108.3395 110.8192 104.9532 111.3815 111.9161 111.3341 107.1339 107.4458 107.3846 117.534 122.211 120.0724 112.218 109.6106 109.8733 109.3466 109.6549 105.9416 111.8233 111.6158 111.3127 107.4235 107.0203 107.3901 111.0878 110.7898 111.228 109.7405 108.5697 105.2414 123.7686 122.2364 113.9946 121.196 122.789 115.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A107 A108 A109 A110 8 19 8 19 19 23 19 23 23 51 23 51 41 41 41 41 -1 -1 -2 -2 180.9056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0434 180.2887 179.8644 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 47 47 47 5 5 5 9 9 9 24 24 24 4 4 4 9 9 9 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 8 8 8 15 15 15 3 3 3 7 7 7 15 15 15 3 3 3 7 7 7 8 8 8 3 3 3 11 11 11 25 25 25 3 3 3 6 6 6 25 25 25 5 5 5 12 12 12 26 26 26 5 5 5 10 10 10 26 26 26 4 4 4 27 27 27 28 28 28 1 1 1 4 4 4 19 19 19 3 3 3 29 29 29 30 30 30 5 5 5 18 18 18 33 33 33 5 5 5 14 14 14 33 33 33 6 6 17 17 34 34 6 6 6 16 16 16 34 34 34 11 11 37 37 38 38 12 12 14 14 12 12 12 42 42 42 43 43 43 17 17 48 48 49 49 16 16 50 50 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 4 13 19 7 8 15 7 8 15 7 8 15 6 11 25 6 11 25 6 11 25 13 29 30 13 29 30 13 29 30 10 27 28 10 27 28 10 27 28 1 13 19 1 13 19 1 13 19 39 40 41 39 40 41 39 40 41 10 12 26 10 12 26 10 12 26 14 18 33 14 18 33 14 18 33 7 31 32 7 31 32 7 31 32 16 17 34 16 17 34 16 17 34 6 31 32 6 31 32 6 31 32 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 16 37 38 16 37 38 16 37 38 44 45 46 44 45 46 44 45 46 14 21 14 21 14 21 20 42 43 20 42 43 20 42 43 12 21 12 21 12 21 22 50 22 50 22 48 49 22 48 49 22 48 49 2 21 2 21 2 21 2 20 2 20 80.6715 -167.2839 -45.8039 -64.5471 173.9496 58.3658 165.8303 44.3269 -71.2568 53.0018 -68.5016 175.9147 62.2033 -175.1047 -55.7403 -176.8825 -54.1904 65.174 -54.9811 67.711 -172.9246 -37.6479 -158.0635 82.545 -162.0031 77.5813 -41.8102 75.5478 -44.8678 -164.2593 58.1204 -63.0704 179.8256 169.2642 48.0734 -69.0306 -66.6604 172.1488 55.0449 76.8821 -34.1429 -160.0686 -38.5989 -149.6239 84.4504 -163.7291 85.2459 -40.6798 -56.6172 63.2866 -176.5223 64.6849 -175.4113 -55.2202 -167.1459 -47.2422 72.9489 -54.8779 -178.0664 63.5368 -178.6934 58.1181 -60.2787 63.1789 -60.0096 -178.4064 178.0699 -58.2257 61.5034 -60.9487 62.7557 -177.5152 57.9082 -178.3874 -58.6583 52.3854 -70.1797 174.1217 176.1031 53.5381 -62.1606 -65.8636 171.5714 55.8727 -46.4455 -170.6756 71.0006 -170.3857 65.3842 -52.9395 71.6837 -52.5465 -170.8702 -54.0718 68.7391 -176.171 67.0711 -170.118 -55.0281 -176.3609 -53.55 61.5399 -103.3322 134.0721 16.7308 12.1388 -110.4568 132.2019 138.6269 16.0313 -101.31 15.4298 137.8025 -102.9575 136.068 -101.5594 17.6806 -105.0451 17.3275 136.5675 53.6704 -67.6357 177.8119 -71.9862 166.7076 52.1553 170.2299 48.9237 -65.6286 -64.432 55.9406 175.9191 58.1544 178.527 -61.4944 175.8898 -63.7376 56.2409 41.0718 -143.8399 164.543 -20.3687 -77.7866 97.3017 173.5105 51.8142 -64.2145 48.0196 -73.6767 170.2946 -68.1643 170.1393 54.1106 -45.2892 139.5127 76.7986 -98.3994 -168.5642 16.2378 -0.0832 -179.8712 174.8836 -4.9044 -55.8203 -178.0708 65.2407 66.0268 -56.2237 -172.9122 -178.2192 59.5303 -57.1582 -146.8589 34.868 -24.0014 157.7254 90.5302 -87.743 174.4483 -7.3088 -5.748 172.4949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 306 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 16864 LenP2D= 53797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.60D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00247 0.00331 0.00361 0.00476 0.00506 0.00533 0.00642 0.01000 0.01015 0.01098 0.01141 0.01442 0.01565 0.01983 0.02122 0.02329 0.02578 0.02737 0.02798 0.03193 0.03237 0.03300 0.03489 0.03539 0.03767 0.03880 0.04062 0.04236 0.04335 0.04463 0.04612 0.04634 0.04723 0.04772 0.04856 0.04945 0.05003 0.05042 0.05223 0.05267 0.05315 0.05353 0.05391 0.05453 0.05542 0.05568 0.05585 0.05736 0.05898 0.06088 0.06129 0.06733 0.06888 0.06915 0.07300 0.07323 0.07840 0.07987 0.08079 0.08357 0.08395 0.08452 0.08600 0.09324 0.09343 0.09560 0.09704 0.10104 0.11101 0.11633 0.12036 0.12448 0.13084 0.13998 0.14964 0.15573 0.15723 0.15989 0.15994 0.16000 0.16002 0.16033 0.16068 0.16444 0.16895 0.17947 0.18148 0.19080 0.19635 0.20318 0.21316 0.22195 0.22619 0.24585 0.25096 0.25907 0.26309 0.26492 0.26927 0.27215 0.27504 0.27710 0.28077 0.28321 0.28476 0.28666 0.28798 0.29079 0.29307 0.29804 0.30483 0.31192 0.31346 0.31410 0.31582 0.31752 0.31942 0.32458 0.32561 0.32672 0.32729 0.32754 0.32796 0.32806 0.32882 0.32896 0.33018 0.33207 0.33384 0.33478 0.33609 0.33703 0.34053 0.34127 0.34163 0.34196 0.34400 0.34640 0.35287 0.37185 0.38130 0.42402 0.51800 0.53906 0.84311 1.02289 RFO step: Lambda=-6.12211931D-07. 1 2 0.00119223 0.00000077 0.00000066 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 2.82529 1.87460 2.39914 2.94876 2.91105 2.92473 2.09807 2.91859 2.99217 2.93245 2.95167 2.94467 2.10459 2.94116 2.96522 2.10134 2.93376 2.09490 2.09510 2.96375 2.78086 2.95617 2.08657 2.09198 2.09673 2.08986 2.93684 2.92401 2.09668 2.89051 2.93415 2.11022 2.08421 2.08398 2.86616 2.10230 2.09014 2.08396 2.08687 2.08739 2.59307 2.91599 2.09636 2.08780 2.08836 2.08716 2.08992 2.32931 2.88849 2.08672 2.09852 2.79008 2.07483 2.03015 1.88943 1.96886 1.81379 1.83781 2.08481 1.87946 1.86214 1.89492 1.73789 1.98042 2.01849 1.93001 1.89690 1.90536 1.97900 1.89623 1.94735 1.88239 1.84982 1.95154 1.95690 1.87082 1.93572 1.87175 1.87201 1.93524 1.90491 1.93979 1.89374 1.91016 1.87855 1.92905 1.82705 1.89236 1.80963 1.99654 2.00133 1.81549 1.96299 1.93201 1.94756 1.93464 1.87230 1.98271 1.90304 1.91199 1.91792 1.88934 1.85449 1.89111 2.00170 1.87361 1.93885 1.87434 1.87912 1.95036 1.94204 1.85894 1.94920 1.86364 1.89478 1.86160 1.93412 1.87155 1.95850 1.95718 1.87959 1.97388 1.88280 1.93203 1.88391 1.92227 1.86460 1.94917 1.95865 1.92088 1.87629 1.87981 1.87565 2.03628 2.13744 2.10866 1.97438 1.89204 1.91984 1.90182 1.90658 1.86593 1.95501 1.95004 1.92160 1.88542 1.87013 1.87818 1.94792 1.95106 1.91882 1.89939 1.87695 1.86644 2.15747 2.10271 2.02128 2.13197 2.12903 2.02085 3.16318 3.14423 3.18415 3.12043 1.40186 -2.94309 -0.79943 -1.06347 3.10232 1.08989 2.93637 0.81898 -1.19345 0.98159 -1.13581 3.13495 1.02275 -3.07765 -1.02589 -3.12254 -0.93976 1.11201 -0.99754 1.18524 -3.04618 -0.61483 -2.72506 1.46397 -2.82737 1.34558 -0.74857 1.32224 -0.78799 -2.88214 0.98114 -1.10402 3.10997 2.91589 0.83073 -1.23847 -1.20219 2.99584 0.92664 1.24579 -0.70370 -2.89576 -0.77980 -2.72929 1.36183 -2.96207 1.37163 -0.82043 -1.07754 1.03081 3.11868 1.05647 -3.11836 -1.03049 -2.99338 -0.88503 1.20284 -0.91363 -3.10030 1.13298 -3.11472 0.98180 -1.06812 1.14372 -1.04295 -3.09286 3.09610 -1.01011 1.07684 -1.02706 1.14992 -3.04632 1.01749 -3.08872 -1.00177 0.89644 -1.24891 3.01153 3.09476 0.94941 -1.07334 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-0.00004 0.00006 0.00008 -0.00005 -0.00005 -0.00007 -0.00013 -0.00001 0.00000 -0.00016 -0.00015 0.00001 -0.00014 -0.00006 -0.00003 0.00057 -0.00013 -0.00027 0.00008 -0.00012 0.00034 0.00011 -0.00039 0.00046 -0.00012 0.00011 -0.00017 0.00017 0.00020 0.00020 -0.00029 0.00012 -0.00029 0.00001 -0.00019 -0.00006 -0.00011 0.00019 -0.00008 0.00025 -0.00018 0.00024 -0.00029 -0.00013 0.00006 0.00031 0.00039 0.00005 -0.00013 -0.00009 -0.00011 -0.00006 0.00040 -0.00007 -0.00011 -0.00018 -0.00008 0.00004 0.00004 -0.00008 0.00009 -0.00014 0.00002 0.00007 0.00002 0.00019 0.00001 -0.00013 0.00000 -0.00009 -0.00004 0.00029 -0.00003 -0.00010 -0.00009 -0.00004 -0.00008 -0.00009 -0.00023 0.00010 0.00010 0.00018 -0.00011 -0.00009 0.00015 0.00004 -0.00019 0.00022 -0.00025 0.00027 0.00002 0.00005 0.00005 -0.00016 -0.00005 0.00002 0.00003 -0.00008 0.00005 0.00001 0.00006 -0.00014 0.00011 -0.00011 -0.00004 0.00008 0.00007 0.00001 -0.00002 -0.00033 0.00024 -0.00028 0.00013 -0.00019 0.00045 0.00002 -0.00010 0.00008 0.00012 0.00001 -0.00022 0.00038 0.00043 0.00032 0.00046 0.00050 0.00059 0.00047 -0.00063 -0.00082 -0.00122 -0.00018 -0.00038 -0.00078 -0.00023 -0.00042 -0.00082 0.00019 0.00065 0.00059 -0.00041 0.00004 -0.00001 -0.00006 0.00040 0.00034 -0.00005 -0.00004 0.00003 0.00045 0.00046 0.00053 -0.00002 -0.00002 0.00005 0.00082 0.00094 0.00058 0.00119 0.00131 0.00095 0.00136 0.00148 0.00112 0.00072 0.00055 0.00076 0.00086 0.00069 0.00090 0.00086 0.00069 0.00091 0.00167 0.00176 0.00175 0.00094 0.00103 0.00102 0.00109 0.00118 0.00117 0.00037 0.00031 0.00011 -0.00012 -0.00018 -0.00039 -0.00002 -0.00008 -0.00029 -0.00043 -0.00046 -0.00045 0.00008 0.00006 0.00007 -0.00020 -0.00022 -0.00021 -0.00022 -0.00001 -0.00010 -0.00030 -0.00009 -0.00018 0.00007 0.00028 0.00019 -0.00004 -0.00011 -0.00019 0.00011 0.00005 -0.00004 -0.00005 -0.00011 -0.00020 -0.00055 -0.00073 -0.00071 -0.00045 -0.00062 -0.00060 -0.00011 -0.00029 -0.00026 -0.00116 -0.00118 -0.00121 -0.00075 -0.00076 -0.00080 -0.00100 -0.00101 -0.00104 0.00049 0.00038 0.00076 0.00056 0.00045 0.00083 0.00043 0.00033 0.00070 0.00008 0.00016 -0.00014 -0.00009 -0.00001 -0.00031 0.00009 0.00018 -0.00012 0.00011 0.00010 0.00011 0.00017 0.00016 0.00017 0.00004 0.00003 0.00004 0.00034 0.00036 0.00061 0.00064 0.00045 0.00047 -0.00007 -0.00013 -0.00030 -0.00017 -0.00023 -0.00040 0.00003 -0.00003 -0.00020 -0.00036 -0.00039 -0.00051 -0.00054 -0.00033 -0.00036 0.00005 -0.00003 0.00007 0.00000 -0.00095 -0.00105 -0.00159 -0.00090 -0.00099 -0.00153 -0.00081 -0.00091 -0.00144 -0.00008 0.00155 0.00009 0.00172 0.00059 0.00222 0.00040 -0.00123 0.00046 -0.00116 2.82533 1.87475 2.39928 2.94868 2.91104 2.92465 2.09822 2.91844 2.99260 2.93243 2.95154 2.94479 2.10483 2.94120 2.96538 2.10144 2.93381 2.09493 2.09495 2.96393 2.78097 2.95624 2.08636 2.09206 2.09672 2.08977 2.93674 2.92408 2.09670 2.89049 2.93413 2.11035 2.08404 2.08410 2.86622 2.10229 2.09006 2.08397 2.08676 2.08736 2.59313 2.91607 2.09630 2.08776 2.08829 2.08702 2.08991 2.32931 2.88833 2.08657 2.09853 2.78993 2.07477 2.03012 1.89001 1.96873 1.81352 1.83789 2.08469 1.87980 1.86225 1.89453 1.73834 1.98029 2.01861 1.92984 1.89707 1.90556 1.97920 1.89594 1.94747 1.88210 1.84983 1.95135 1.95684 1.87072 1.93591 1.87167 1.87227 1.93506 1.90515 1.93950 1.89361 1.91022 1.87887 1.92943 1.82710 1.89223 1.80954 1.99643 2.00127 1.81590 1.96292 1.93190 1.94738 1.93456 1.87234 1.98275 1.90295 1.91207 1.91778 1.88936 1.85457 1.89113 2.00189 1.87362 1.93872 1.87435 1.87903 1.95033 1.94233 1.85891 1.94910 1.86354 1.89474 1.86152 1.93403 1.87133 1.95860 1.95728 1.87977 1.97377 1.88271 1.93218 1.88395 1.92208 1.86483 1.94892 1.95892 1.92090 1.87635 1.87987 1.87549 2.03623 2.13746 2.10869 1.97430 1.89210 1.91985 1.90188 1.90644 1.86604 1.95490 1.95000 1.92168 1.88550 1.87014 1.87816 1.94758 1.95130 1.91854 1.89952 1.87676 1.86690 2.15749 2.10261 2.02136 2.13209 2.12905 2.02064 3.16356 3.14466 3.18447 3.12089 1.40236 -2.94250 -0.79896 -1.06410 3.10150 1.08867 2.93619 0.81860 -1.19423 0.98136 -1.13623 3.13413 1.02293 -3.07701 -1.02530 -3.12296 -0.93971 1.11199 -0.99760 1.18564 -3.04583 -0.61487 -2.72510 1.46400 -2.82692 1.34603 -0.74805 1.32222 -0.78801 -2.88209 0.98196 -1.10308 3.11054 2.91708 0.83204 -1.23752 -1.20083 2.99732 0.92776 1.24651 -0.70315 -2.89499 -0.77895 -2.72861 1.36273 -2.96120 1.37232 -0.81952 -1.07587 1.03257 3.12043 1.05742 -3.11733 -1.02947 -2.99229 -0.88385 1.20401 -0.91326 -3.09998 1.13308 -3.11484 0.98162 -1.06850 1.14370 -1.04303 -3.09315 3.09567 -1.01056 1.07639 -1.02698 1.14998 -3.04625 1.01729 -3.08894 -1.00198 0.89622 -1.24892 3.01143 3.09447 0.94933 -1.07351 -1.14954 2.98850 0.96566 -0.82112 -3.01330 1.20779 -3.01630 1.07471 -0.98739 1.22808 -0.96410 -3.02620 -0.93455 1.20242 -3.06242 1.15739 -2.98882 -0.97048 -3.08016 -0.94318 1.07516 -1.67898 2.46773 0.42078 0.34433 -1.79215 2.44408 2.53308 0.39660 -1.65035 0.15919 2.28015 -1.88438 2.27980 -1.88243 0.23623 -1.91787 0.20309 2.32175 0.95891 -1.12319 3.12533 -1.25504 2.94604 0.91138 2.97772 0.89562 -1.13905 -1.12307 0.99510 3.08107 1.02860 -3.13641 -1.05045 3.07617 -1.08884 0.99713 0.77922 -2.40513 2.96767 -0.21669 -1.24687 1.85196 2.93683 0.82548 -1.20926 0.74396 -1.36739 2.88105 -1.30598 2.86585 0.83111 -0.86988 2.31372 1.21151 -1.88807 -3.04182 0.14178 -0.11456 3.09268 2.98253 -0.09341 -0.95566 -3.08766 1.12492 1.15014 -0.98185 -3.05246 -3.10021 1.05098 -1.01963 -2.57565 0.62202 -0.41412 2.78354 1.60234 -1.48318 3.09945 -0.09811 -0.10500 2.98063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000028 0.007676 0.001192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.478906e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 20 20 20 21 21 23 8 47 22 4 5 9 24 7 8 15 6 11 25 10 12 26 10 27 28 13 19 13 29 30 31 32 14 18 33 16 17 34 35 36 16 37 38 39 40 41 21 20 42 43 44 45 46 23 22 48 49 22 50 51 1.4951 0.992 1.2696 1.5604 1.5405 1.5477 1.1102 1.5445 1.5834 1.5518 1.562 1.5583 1.1137 1.5564 1.5691 1.112 1.5525 1.1086 1.1087 1.5683 1.4716 1.5643 1.1042 1.107 1.1095 1.1059 1.5541 1.5473 1.1095 1.5296 1.5527 1.1167 1.1029 1.1028 1.5167 1.1125 1.1061 1.1028 1.1043 1.1046 1.3722 1.5431 1.1093 1.1048 1.1051 1.1045 1.1059 1.2326 1.5285 1.1042 1.1105 1.4764 1.098 1.0743 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 8 4 4 4 5 5 9 3 3 3 7 7 8 3 3 3 6 6 11 5 5 5 10 10 12 4 4 4 10 10 27 1 1 1 4 4 13 3 3 3 13 13 29 6 6 6 7 7 31 5 5 5 14 14 18 6 6 6 16 16 17 8 8 8 9 9 35 11 11 11 16 16 37 4 4 4 39 39 40 12 12 14 12 12 12 20 20 42 11 11 11 44 44 45 17 17 17 22 22 48 16 16 22 2 2 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 22 22 22 47 5 9 24 9 24 24 7 8 15 8 15 15 6 11 25 11 25 25 10 12 26 12 26 26 10 27 28 27 28 28 4 13 19 13 19 19 13 29 30 29 30 30 7 31 32 31 32 32 14 18 33 18 33 33 16 17 34 17 34 34 9 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 14 21 21 20 42 43 42 43 43 44 45 46 45 46 46 22 48 49 48 49 49 22 50 50 20 21 21 108.2564 112.8071 103.9226 105.2988 119.4508 107.6849 106.6929 108.5709 99.5737 113.4696 115.6512 110.5813 108.6846 109.169 113.3882 108.6461 111.5748 107.8533 105.9871 111.8152 112.1222 107.1902 110.9085 107.2433 107.2585 110.8809 109.1431 111.1416 108.5035 109.4441 107.6332 110.5263 104.6823 108.4241 103.6839 114.3933 114.6678 104.0202 112.4711 110.696 111.5871 110.8469 107.275 113.6006 109.036 109.5488 109.8884 108.2512 106.2546 108.3529 114.6889 107.35 111.0882 107.392 107.6656 111.7476 111.2707 106.5094 111.6807 106.7785 108.563 106.6617 110.8169 107.2321 112.2137 112.1383 107.6924 113.0948 107.8766 110.6973 107.94 110.1377 106.834 111.6793 112.2223 110.0581 107.5036 107.7053 107.4667 116.6702 122.4663 120.8175 113.1239 108.4061 109.9988 108.966 109.239 106.9098 112.0136 111.7291 110.0995 108.0268 107.1505 107.6118 111.6074 111.7873 109.9403 108.8269 107.5412 106.9392 123.6141 120.4763 115.811 122.1527 121.9846 115.7864 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A107 A108 A109 8 19 8 19 23 19 23 51 23 41 41 41 -1 -1 -2 181.2369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1511 182.4383 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 47 47 47 5 5 5 9 9 9 24 24 24 4 4 4 9 9 9 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 8 8 8 15 15 15 3 3 3 7 7 7 15 15 15 3 3 3 7 7 7 8 8 8 3 3 3 11 11 11 25 25 25 3 3 3 6 6 6 25 25 25 5 5 5 12 12 12 26 26 26 5 5 5 10 10 10 26 26 26 4 4 4 27 27 27 28 28 28 1 1 1 4 4 4 19 19 19 3 3 3 29 29 29 30 30 30 5 5 5 18 18 18 33 33 33 5 5 5 14 14 14 33 33 33 6 6 17 17 34 34 6 6 6 16 16 16 34 34 34 11 11 37 37 38 38 12 12 14 14 12 12 12 42 42 42 43 43 43 17 17 48 48 49 49 16 16 50 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 4 13 19 7 8 15 7 8 15 7 8 15 6 11 25 6 11 25 6 11 25 13 29 30 13 29 30 13 29 30 10 27 28 10 27 28 10 27 28 1 13 19 1 13 19 1 13 19 39 40 41 39 40 41 39 40 41 10 12 26 10 12 26 10 12 26 14 18 33 14 18 33 14 18 33 7 31 32 7 31 32 7 31 32 16 17 34 16 17 34 16 17 34 6 31 32 6 31 32 6 31 32 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 16 37 38 16 37 38 16 37 38 44 45 46 44 45 46 44 45 46 14 21 14 21 14 21 20 42 43 20 42 43 20 42 43 12 21 12 21 12 21 22 50 22 50 22 48 49 22 48 49 22 48 49 2 21 2 21 2 21 2 20 2 80.3205 -168.6266 -45.8042 -60.9322 177.7498 62.4462 168.2419 46.9239 -68.3797 56.2411 -65.0768 179.6195 58.599 -176.3365 -58.779 -178.9086 -53.8441 63.7134 -57.1551 67.9095 -174.5331 -35.2271 -156.1346 83.8795 -161.9966 77.0959 -42.89 75.7587 -45.1487 -165.1347 56.2149 -63.2555 178.1879 167.068 47.5976 -70.959 -68.8807 171.6489 53.0923 71.3786 -40.3189 -165.9148 -44.6795 -156.377 78.0271 -169.7138 78.5886 -47.0072 -61.7385 59.0612 178.6873 60.5314 -178.6688 -59.0427 -171.508 -50.7082 68.9179 -52.3471 -177.6339 64.9147 -178.4604 56.2528 -61.1985 65.5304 -59.7564 -177.2078 177.3937 -57.8749 61.6985 -58.846 65.8854 -174.5412 58.2981 -176.9704 -57.3971 51.3624 -71.5572 172.5478 177.317 54.3974 -61.4976 -65.8676 171.2128 55.3178 -47.0439 -172.6432 69.2126 -172.8272 61.5735 -56.5707 70.3667 -55.2326 -173.3768 -53.5143 68.9358 -175.4233 66.339 -171.2109 -55.5701 -176.4738 -54.0237 61.6171 -96.1317 141.4578 24.1779 19.7717 -102.6388 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 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0.44331 0.85010 0.75123 0.39268 0.66730 -0.54354 -0.01797 0.21630 0.01871 -0.62752 -0.25204 -0.48236 0.12238 -0.06263 0.07638 -0.27660 0.11367 -0.32296 0.24382 0.73662 0.45161 0.44916 1.27446 0.58390 0.51054 -0.20674 -0.71910 0.79364 -0.64332 0.55984 0.85130 -1.49341 0.98375 1.21706 -1.70207 1.85314 -0.26590 1.27742 0.65632 0.80869 -0.00556 0.46059 -0.38392 0.51356 0.00999 -0.42180 -0.24186 -0.17056 -0.76751 0.25361 0.24258 -0.14054 -0.11849 0.28283 -0.05472 0.31327 0.69237 -0.59268 -0.06851 -0.45987 -0.30218 0.39804 0.26554 0.18771 -1.30767 -1.29584 -0.49240 0.10032 0.92344 0.04755 0.57083 -0.55628 -1.05121 1.51290 -0.67151 -0.59382 -0.26232 0.28924 0.69334 0.28456 -0.37074 0.40508 -0.80120 0.56602 0.45161 0.30621 -0.06214 0.21454 -1.58254 -2.96324 2.33775 0.21370 0.93823 0.62510 -0.42710 -0.57116 1.35710 0.03240 0.52876 0.34312 0.70972 0.09977 -0.12558 0.10592 -0.03897 0.07449 0.02571 0.12895 -0.01426 -0.03979 -0.04319 0.02674 -0.02458 0.06726 -0.01916 -0.04751 -0.02495 -0.01285 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-0.02433 -0.08141 0.00247 -0.05081 -0.03887 -0.11504 0.03184 -0.18132 0.01644 0.09297 -0.05187 -0.04980 0.02710 0.23047 0.11495 0.00673 0.16359 0.18934 -0.15428 0.19253 0.16354 -0.22793 0.18654 -0.23466 1.11865 0.53595 -0.18226 0.14759 0.07153 0.03372 -0.10920 0.01636 0.00129 0.00494 -0.00562 0.01767 0.02645 0.01635 -0.00999 0.00189 0.00149 -0.00011 -0.00336 -0.00353 -0.00163 -0.01054 -0.00370 -0.00108 0.00111 -0.00048 0.00567 -0.00753 0.00100 -0.00439 0.00479 0.02468 -0.00005 0.00011 -0.00026 0.00000 -0.00285 0.00001 0.00008 0.00021 -0.00014 0.00492 0.00001 -0.00010 0.00100 0.00004 -0.00016 0.00000 0.00034 0.00030 -0.00073 -0.00018 0.00003 0.00005 0.00016 0.00002 -0.00002 -0.00015 0.00858 0.00101 -0.00484 -0.00572 -0.00401 0.01432 0.01454 0.00315 0.00714 -0.00139 0.00326 0.00248 0.00177 0.00315 -0.00414 0.02017 0.01069 -0.01880 0.03704 -0.03294 0.03494 -0.08274 -0.03259 0.02589 0.01198 -0.01220 0.00265 -0.00301 0.00440 0.00199 0.00935 -0.00271 -0.00411 -0.00277 -0.00358 0.00555 -0.00389 0.00609 -0.00255 -0.00543 -0.00245 -0.00369 -0.00085 -0.00208 -0.00052 -0.00241 0.01040 0.00822 0.00185 0.00101 0.00134 -0.00346 -0.00044 0.00224 -0.00792 -0.00258 0.00255 -0.00211 -0.00204 -0.00198 0.00011 -0.00130 0.02116 0.04497 0.00160 0.09474 -0.00363 0.04317 0.05821 0.05683 -0.02324 0.04731 0.21748 -0.21161 -0.12241 -0.36335 0.16495 -0.01570 -0.04409 -0.01537 0.24153 0.07723 0.32358 -0.01697 -0.26670 0.02910 0.27705 -0.65847 0.48445 -0.09519 -0.07314 0.15777 0.24790 -0.60018 0.00599 0.66824 0.46211 0.05593 -0.37947 0.56030 0.27024 -0.39934 0.23595 -0.20718 -0.22719 0.32741 -0.25923 0.00324 -0.16128 -0.05582 0.30998 -0.35339 0.22480 0.06041 -0.22289 -0.10949 0.12433 -0.25448 -0.19803 0.09691 -0.15324 -0.05794 -0.52183 0.08960 -0.23782 0.21921 -0.31717 -0.34344 -1.48801 -0.32473 0.20679 0.46146 0.18038 -0.97252 0.12459 -0.56720 -0.23124 0.02652 -0.21385 -0.56983 0.61767 0.46596 -0.05778 -0.54616 0.73499 -0.04843 -0.60298 -0.16195 0.39340 -0.23931 -0.01093 0.32213 -0.92566 -0.06806 0.48363 0.10318 -0.79177 0.54417 0.22173 0.47250 -1.34362 1.40676 -0.87745 0.08697 -0.24958 -0.49284 -0.91771 0.09295 -0.30720 -0.18170 -0.37129 0.14987 0.07187 -0.39132 -0.22226 0.38761 -0.36447 0.78930 -0.27632 -0.05986 0.30429 1.53984 -0.48444 -0.51689 0.81767 -0.41408 -0.35658 -0.50360 0.72963 0.36282 -0.20652 0.40446 0.19530 0.20539 0.60052 -1.41847 -0.19429 -0.13612 -0.30524 0.05439 -0.48948 -0.21083 -0.31381 0.15943 -0.20869 -0.11396 0.04179 -0.07692 0.43180 0.27402 0.15907 0.06616 0.00037 -0.32472 0.05594 -0.18146 -0.21358 0.12923 0.12021 -0.00015 0.11338 -0.21023 0.38846 -0.02794 -0.07163 0.62754 -0.54841 0.44981 -3.22223 -1.44063 0.55080 -0.43091 -0.08679 -0.13739 0.57372 -0.20835 0.04716 -0.03778 0.01412 -0.04461 -0.08035 -0.07983 0.06806 -0.02483 -0.01373 0.00284 0.03037 0.05648 0.02058 0.13623 0.07666 0.00682 0.01504 0.01027 -0.07461 0.09009 -0.01746 0.01047 -0.03344 -0.12238 -0.00167 0.01542 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -4.4617 -0.8208 1.7720 4.8703 -180.6568 -129.6666 -137.9535 5.9790 0.9308 2.6179 -31.2312 19.7590 11.4721 5.9790 0.9308 2.6179 -332.7412 -1.0187 -15.9527 0.4685 -25.2358 47.6188 7.7742 -9.4783 -7.2465 -4.6345 -10898.4492 -1778.3474 -693.3606 369.7806 14.3542 32.1690 2.0748 1.2689 28.6036 -1616.4126 -1607.1431 -403.4936 -8.3798 5.5696 21.9701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:23,18,15,19,20,17,10,9,7,13,14,21,11,16,22,12,6,3,5,4,8,2,1/CRV:1.2,4.2,12.3,14.3,15.3,22.1/rA:51OO1CCCCCCCCCCCCCC3CCC2CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s5;s6;s8s9;s11;s4;s12s14;s12;s11;s8;s17;s16;s2s20s21;s19;s3;s5;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;s1;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6359533 0.1382584 0.1246367 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 275 275 275 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 16799 LenP2D= 53503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.81D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 275 276 276 276 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.582599273649 -965.768114327692 -0.185515054043 -965.998914614921 -0.230800287229 -963.313471340479 2.685443274442 -965.786385710484 -2.472914370005 -966.077576436302 -0.291190725818 -966.090513223630 -0.012936787329 -966.091256008961 -0.000742785330 -966.091548336546 -0.000292327585 -966.091556391812 -0.000008055266 -966.092125661860 -0.000569270049 -966.092123166442 0.000002495419 -966.092127140965 -0.000003974523 -966.092127237190 -0.000000096225 -966.092127375976 -0.000000138786 -966.092127385548 -0.000000009572 -966.092127385872 -0.000000000324 -966.092127385891 -0.000000000019 -966.092127385934 -0.000000000044 -966.092127386 19 9.620214527339e+02 -6.337951976591e+03 2.364480010738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75535208e+00 -3.22932223e-01 6.97176050e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001165103 0.009452880 -0.026122138 0.079573550 0.009604661 -0.018486047 -0.001323511 -0.001027480 -0.001062874 -0.001625573 0.004208976 -0.004083944 -0.002668214 0.001550994 -0.004054389 -0.000040116 0.000652534 0.005407249 -0.005787275 -0.003722244 -0.004017722 0.003599771 0.002076883 0.003717243 0.005100114 0.005145405 -0.000906005 0.001670578 -0.005679785 -0.003343581 -0.003410235 0.005862272 0.010347703 0.000826127 -0.006201903 -0.004259003 -0.005805607 0.008876796 0.004473843 0.000397708 0.012262678 0.004927528 0.003704334 0.002276457 0.004325601 -0.014640307 0.002804499 0.005520513 -0.003697335 -0.007063783 0.002167223 -0.001392363 0.000189077 -0.004244017 0.032732730 0.021929202 -0.011095751 0.001032641 -0.011701646 -0.002736061 0.021365610 -0.000746558 -0.006814022 -0.063907010 -0.010476777 0.016500216 -0.016708404 -0.012135622 0.006531851 -0.002586862 -0.002799812 0.008443524 0.002147188 0.001997430 -0.004192959 -0.000576783 -0.001433968 0.005098225 0.001598727 0.001867596 0.000410781 -0.000747667 -0.003239395 0.001635333 0.000275163 0.002244415 -0.000693515 0.000961635 -0.001227140 0.003425998 0.001390461 0.000531699 0.001266861 -0.001553114 0.000487502 0.000034950 0.002888696 -0.004470829 -0.002345842 -0.002242308 0.000288293 -0.003816400 -0.001507127 -0.000203486 0.001527470 0.000561688 -0.004629693 0.001266920 -0.003050110 -0.001600520 0.000540858 0.001265351 -0.002917638 -0.000264794 0.002399796 -0.001101149 0.003143735 -0.003208000 0.004112614 0.002900486 -0.003134477 -0.004480489 -0.000630838 -0.000293291 0.002216119 0.000738487 0.001453071 0.001033720 0.000695751 0.003477714 -0.002911625 -0.002834910 -0.004615754 0.001123746 -0.002531523 0.003240166 0.005610610 0.000780119 -0.001281633 -0.011988756 -0.001915729 0.001243881 0.003604323 0.000552254 -0.001920029 0.001603446 0.002049478 0.000147831 0.005550329 0.000445893 -0.026496527 -0.017404859 0.011575974 0.079573550 0.010789890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -966.106990483698 -966.107046816120 -0.000056332422 -966.107761712176 -0.000714896056 -966.107761861261 -0.000000149085 -966.107762530033 -0.000000668771 -966.107762950978 -0.000000420946 -966.107763048030 -0.000000097052 -966.107763059996 -0.000000011966 -966.107763060584 -0.000000000588 -966.107763060698 -0.000000000115 -966.107763060723 -0.000000000025 -966.107763061 11 9.610090077981e+02 -6.297519714942e+03 2.344843843922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768409 -18.736851 -9.983176 -9.972851 -9.931586 -9.919517 -9.918626 -9.918519 -9.913180 -9.910253 -9.909973 -9.905961 -9.904501 -9.904017 -9.900423 -9.900386 -9.900188 -9.899138 -9.898817 -9.897112 -9.895904 -9.887527 -9.885147 -0.936251 -0.928576 -0.796932 -0.777046 -0.737866 -0.729081 -0.701366 -0.695429 -0.680126 -0.658891 -0.650927 -0.626483 -0.620246 -0.609568 -0.565284 -0.561867 -0.541474 -0.532627 -0.521797 -0.492573 -0.487182 -0.481049 -0.463278 -0.457983 -0.444264 -0.430848 -0.417621 -0.415688 -0.403083 -0.401945 -0.396693 -0.385957 -0.378686 -0.372360 -0.370893 -0.361143 -0.356134 -0.351075 -0.347791 -0.345006 -0.337225 -0.334991 -0.330682 -0.316979 -0.313737 -0.312655 -0.306619 -0.304065 -0.299636 -0.297404 -0.294247 -0.292127 -0.284786 -0.281230 -0.268906 -0.262741 -0.254025 -0.248294 -0.242314 -0.227477 -0.222744 -0.184112 -0.082917 -0.019950 -0.004417 0.017446 0.041423 0.067378 0.070178 0.074033 0.080108 0.086706 0.088742 0.093669 0.099586 0.105973 0.110865 0.114710 0.115082 0.121519 0.122922 0.126212 0.130169 0.132802 0.134290 0.136725 0.145299 0.150298 0.151737 0.153654 0.157663 0.160117 0.163996 0.169271 0.172210 0.177951 0.180533 0.183685 0.187085 0.193995 0.196990 0.199736 0.207249 0.211701 0.215008 0.219278 0.222359 0.227107 0.231894 0.235351 0.240621 0.243822 0.248659 0.257562 0.257634 0.267302 0.271463 0.283575 0.286514 0.292139 0.295847 0.300031 0.307132 0.314192 0.315485 0.327970 0.328301 0.340133 0.343774 0.346570 0.354019 0.356936 0.362097 0.363884 0.369941 0.376801 0.378987 0.388784 0.399027 0.407048 0.418133 0.419750 0.431524 0.437833 0.443573 0.447567 0.448597 0.453351 0.463402 0.475837 0.479185 0.489993 0.494044 0.502015 0.504600 0.513713 0.519155 0.527548 0.533520 0.537489 0.542114 0.553681 0.558420 0.570210 0.572490 0.580355 0.587135 0.596526 0.605711 0.621445 0.628807 0.646004 0.649366 0.673553 0.685004 0.692646 0.718628 0.741510 0.760323 0.780093 0.809899 0.816854 0.818729 0.837021 0.859608 0.866160 0.870318 0.886869 0.896567 0.910156 0.916170 0.924294 0.942475 0.947469 0.949594 0.956992 0.963996 0.976015 0.982857 0.989480 1.002692 1.012315 1.018083 1.029482 1.048264 1.061493 1.073864 1.083430 1.095332 1.109469 1.115225 1.131532 1.138710 1.145987 1.156338 1.168178 1.178011 1.192331 1.207238 1.214021 1.227967 1.254112 1.255488 1.268994 1.282596 1.308316 1.316567 1.337854 1.345310 1.353952 1.382243 1.408575 1.423497 1.457947 1.501126 1.537588 1.650688 1.664068 1.719513 1.793075 22.366940 22.430506 22.512697 22.554155 22.579612 22.591188 22.602302 22.618997 22.639925 22.656827 22.666902 22.672334 22.681519 22.684459 22.699041 22.717413 22.738443 22.748950 22.759926 22.763701 22.776501 41.562971 41.569281 29.117296 29.117318 15.959507 15.956633 15.955210 15.956969 15.948029 15.957700 15.956015 15.957730 15.958455 15.955622 15.956835 15.957324 15.956514 15.957073 15.952701 15.955473 15.956579 15.955834 15.957126 15.955552 15.956473 2.470359 2.621493 1.328567 1.426014 1.428695 1.381929 1.524939 1.618254 1.468359 1.594019 1.453998 1.554764 1.469716 1.416660 1.402460 1.352745 1.389479 1.533169 1.296278 1.431818 1.439846 1.267318 1.237638 1.230680 1.073916 1.010714 1.087869 1.136463 1.047228 1.110915 1.308502 1.090514 1.327475 1.137699 1.168455 1.217882 1.193343 1.592148 1.195338 1.288374 1.430371 1.222401 1.218951 1.337094 1.438965 1.303805 1.333238 1.682241 1.304677 1.407194 1.334497 1.293932 1.413063 1.226692 1.316169 1.481580 1.403067 1.443796 1.468305 1.765382 1.711320 2.327764 1.803844 1.595026 1.417874 1.615348 1.269073 1.141452 1.085776 1.131261 1.121480 1.140914 1.304096 1.272318 1.143511 1.373132 1.126986 1.159580 1.181021 1.180981 1.114279 1.145945 1.365763 1.135796 1.252352 1.293086 1.235478 1.261539 1.363412 1.086689 1.322717 1.220429 1.446973 1.562479 1.197065 1.262452 1.266754 1.311633 1.339783 1.284837 1.417752 1.297916 1.446814 1.419787 1.426319 1.629696 1.400470 1.518195 1.401729 1.744911 1.431327 1.547755 1.667830 1.426278 1.699032 1.522014 1.613564 1.460397 1.535636 1.613672 1.637664 1.469592 1.574826 1.634555 1.552008 1.670642 1.836329 1.826407 1.941022 1.786943 1.735699 1.935516 1.926186 1.890576 1.758433 1.964182 2.154186 2.246244 2.194929 2.392063 2.137398 2.136309 1.913094 2.117412 2.118956 2.372365 2.216757 2.156140 1.960264 1.906434 2.043529 2.102217 2.075116 1.845561 2.039720 2.372167 1.866597 2.055695 2.362428 2.253020 1.974804 1.926921 2.313981 2.150296 2.277060 1.911099 2.007903 1.905411 2.111785 1.980005 2.004588 2.113786 2.103596 2.354087 2.104215 2.246930 2.196872 2.193929 2.257784 2.350884 2.527675 2.448608 2.544303 2.494226 2.742511 2.709878 2.461865 2.578510 2.789671 3.037575 2.826843 2.818472 2.880995 2.874539 2.934788 3.062195 2.821866 2.953955 3.060353 2.815753 2.805365 2.928587 3.017511 2.985593 2.885154 2.836064 2.947780 2.810539 2.751015 2.815395 2.844305 2.806744 2.805186 2.699082 2.747829 2.709286 2.794681 2.880642 2.857982 2.942523 2.706604 2.866433 2.753041 2.842752 2.807998 2.898264 2.950664 3.069229 3.016072 2.952790 2.908528 2.810260 3.021406 2.949600 3.153304 3.241243 3.427410 3.679163 4.715804 5.103072 57.409663 57.394205 57.406925 57.406753 57.409357 57.414039 57.410548 57.402031 57.401928 57.395645 57.401192 57.393355 57.400218 57.383252 57.376662 57.391085 57.392674 57.391236 57.409914 57.404811 57.420386 105.844163 105.843103 9.610090077981D+02 PT7151.200S Sun Nov 5 12:13:43 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13231 0.85940 0.94377 0.91611 1.34746 1.10059 1.00874 0.52983 0.31274 0.29166 1.13244 0.85922 0.97323 0.83981 1.08558 1.35151 0.96836 0.20785 0.43944 0.33688 1.17431 0.81389 0.71428 0.62933 0.87224 0.84733 0.90538 0.03001 0.03505 0.10322 1.17436 0.81377 0.71984 0.54218 0.83753 0.87601 0.86373 -0.06548 -0.01676 -0.11485 1.17429 0.81390 0.71450 0.64119 0.87137 0.86498 0.89166 0.03885 0.02788 0.13504 1.17432 0.81395 0.71924 0.58213 0.85456 0.86841 0.89363 0.02279 0.03710 0.11134 1.17426 0.81409 0.71743 0.66969 0.86898 0.89562 0.90905 0.14039 0.16312 0.22391 1.17442 0.81369 0.74356 0.55608 0.90171 0.91661 0.72378 0.04432 0.10307 -0.02599 1.17425 0.81415 0.72037 0.64378 0.85385 0.90481 0.91692 0.08454 0.19430 0.27764 1.17426 0.81411 0.71894 0.66212 0.86777 0.88675 0.91393 0.08752 0.18024 0.22407 1.17431 0.81404 0.71724 0.61982 0.86577 0.88721 0.86761 0.01352 0.11964 -0.00497 1.17428 0.81390 0.71735 0.64320 0.87945 0.86867 0.88934 0.09864 0.01602 0.15239 1.17428 0.81408 0.72328 0.65130 0.89277 0.83007 0.94327 0.15316 0.08829 0.23598 1.17423 0.81406 0.71877 0.71374 0.89548 0.88975 0.90437 0.17640 0.17271 0.23613 1.17418 0.81421 0.72023 0.73754 0.93149 0.92884 0.87588 0.24319 0.26535 0.15674 1.17447 0.81377 0.76320 0.35987 0.94492 0.89591 0.71462 -0.18959 -0.21301 0.15691 1.17426 0.81418 0.72073 0.63563 0.86887 0.90462 0.89650 0.06704 0.21405 0.17135 1.17419 0.81427 0.72320 0.70244 0.92827 0.92239 0.87997 0.24669 0.24063 0.14839 1.17450 0.81361 0.76764 0.15812 0.90932 0.84619 0.82471 0.00931 0.11905 0.13595 1.17423 0.81411 0.72300 0.65531 0.88553 0.89064 0.91879 0.10616 0.15867 0.23043 1.17433 0.81389 0.74339 0.63643 0.93489 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6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.450113 -0.236087 -0.119543 0.347833 -0.168227 -0.098249 -0.549794 0.048422 -0.564999 -0.515614 -0.073801 -0.228296 -0.499708 -0.680874 -0.828526 0.538455 -0.466217 -0.763266 0.227116 -0.541289 -0.580792 0.178174 -0.552995 0.258083 0.224410 0.235167 0.208301 0.217381 0.216820 0.231169 0.209991 0.222868 0.221686 0.227700 0.238891 0.243908 0.221649 0.237617 0.223279 0.233915 0.238541 0.214106 0.221750 0.228374 0.233339 0.214292 0.342541 0.242928 0.224822 0.257735 0.287125 0.00000 -1.89790068e+00 -3.72946283e-01 9.08374917e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8240 -0.9479 2.3089 5.4314 -182.6821 -129.3845 -139.1166 6.4627 3.8457 2.9858 -32.2877 21.0099 11.2778 6.4627 3.8457 2.9858 -358.9310 -1.9895 -5.3067 -0.5708 -31.2375 66.9692 5.0764 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-0.000029305 0.000037017 0.000163353 -0.000088737 0.000010525 0.000133403 -0.000064368 0.000038661 -0.000258970 0.000000957 -0.000135310 -0.000008882 0.000007397 0.000023881 -0.000013822 0.000002948 -0.000064879 -0.000026158 -0.000044615 0.000094710 -0.000036185 0.000006981 -0.000038056 0.000047098 0.000002239 -0.000010992 0.000003874 0.000086982 0.000019064 -0.000028511 -0.000079021 0.000021723 0.000007069 0.000001107 0.000022522 -0.000017409 0.000016352 -0.000000224 -0.000028452 0.000023372 0.000026705 -0.000007961 0.000019162 -0.000005844 0.000003537 -0.000013557 0.000053214 0.000048255 -0.000017733 -0.000051534 -0.000008722 -0.000001138 -0.000050294 -0.000016213 -0.000009212 -0.000011285 0.000005752 -0.000046172 -0.000010747 0.000018478 0.000015739 -0.000017697 0.000007315 -0.000072441 0.000001031 0.000008241 0.000030099 0.000006437 0.000003225 0.000002749 0.000028117 0.000023077 0.000009508 -0.000001495 -0.000013934 0.000022070 0.000034946 0.000061504 -0.000003176 0.000035970 -0.000005031 -0.000014352 -0.000015289 -0.000013236 -0.000045947 -0.000101919 -0.000026899 0.000054151 0.000031288 -0.000053802 0.000035752 0.000029613 -0.000023290 -0.000033785 0.000007533 0.000026446 0.000024073 -0.000030785 284.22349999999983 AuxInfo=1/0/N:23,18,15,19,20,17,10,9,7,13,14,21,11,16,22,12,6,3,5,4,8,2,1/CRV:1.2,4.2,12.3,14.3,15.3,22.1/rA:51OO1CCCCCCCCCCCCCC3CCC2CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s5;s6;s8s9;s11;s4;s12s14;s12;s11;s8;s17;s16;s2s20s21;s19;s3;s5;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;s1;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000200224 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:23,18,15,19,20,17,10,9,7,13,14,21,11,16,22,12,6,3,5,4,8,2,1/CRV:1.2,4.2,12.3,14.3,15.3,22.1/rA:51OO1CCCCCCCCCCCCCC3CCC2CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s5;s6;s8s9;s11;s4;s12s14;s12;s11;s8;s17;s16;s2s20s21;s19;s3;s5;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;s1;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31510.inp" -scrdir="/scratch/" chk=000200224-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000054 0.008720 0.002237 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.448798e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2025.5591496552 286 664 286 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C21H28O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:23,18,15,19,20,17,10,9,7,13,14,21,11,16,22,12,6,3,5,4,8,2,1/CRV:1.2,4.2,12.3,14.3,15.3,22.1/rA:51OO1CCCCCCCCCCCCCC3CCC2CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s5;s6;s8s9;s11;s4;s12s14;s12;s11;s8;s17;s16;s2s20s21;s19;s3;s5;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;s1;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6359533 0.1382584 0.1246367 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 16799 LenP2D= 53503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.81D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 275 276 276 276 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.619085025610 -965.792704544029 -0.173619518419 -965.958641632790 -0.165937088761 -962.704783085253 3.253858547536 -965.756231487975 -3.051448402722 -966.094984380978 -0.338752893003 -966.105476137393 -0.010491756415 -966.106425317121 -0.000949179728 -966.107035821025 -0.000610503904 -966.107047003867 -0.000011182842 -966.107748853768 -0.000701849901 -966.107748479907 0.000000373861 -966.107749246133 -0.000000766226 -966.107749897926 -0.000000651793 -966.107750128576 -0.000000230650 -966.107750134862 -0.000000006286 -966.107750135261 -0.000000000399 -966.107750135428 -0.000000000167 -966.107750135480 -0.000000000052 -966.107750135 19 9.610090874145e+02 -6.297519941676e+03 2.344843954471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037024. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 4.44D+02 1.11D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.14D+02 2.99D+00. 153 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 8.71D-01 7.95D-02. 153 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 3.42D-04 1.15D-03. 76 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 3.19D-08 1.23D-05. 5 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.80D-12 8.64D-08. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.29D-15 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 695 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.697 -9.279 207.623 -15.619 0.086 163.235 483.741 -24.227 351.478 -55.830 5.202 316.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7538.400S Sun Nov 5 12:45:33 2017 -18.76841 -18.73685 -9.98317 -9.97285 -9.93158 -9.91952 -9.91862 -9.91852 -9.91318 -9.91025 -9.90997 -9.90596 -9.90450 -9.90402 -9.90042 -9.90039 -9.90019 -9.89914 -9.89882 -9.89711 -9.89590 -9.88753 -9.88515 -0.93625 -0.92858 -0.79693 -0.77705 -0.73787 -0.72908 -0.70137 -0.69543 -0.68013 -0.65889 -0.65093 -0.62648 -0.62025 -0.60957 -0.56528 -0.56187 -0.54147 -0.53263 -0.52180 -0.49257 -0.48718 -0.48105 -0.46328 -0.45798 -0.44426 -0.43085 -0.41762 -0.41569 -0.40308 -0.40195 -0.39669 -0.38596 -0.37869 -0.37236 -0.37089 -0.36114 -0.35613 -0.35107 -0.34779 -0.34501 -0.33722 -0.33499 -0.33068 -0.31698 -0.31374 -0.31265 -0.30662 -0.30407 -0.29964 -0.29740 -0.29425 -0.29213 -0.28479 -0.28123 -0.26891 -0.26274 -0.25402 -0.24829 -0.24231 -0.22748 -0.22274 -0.18411 -0.08292 -0.01995 -0.00442 0.01745 0.04142 0.06738 0.07018 0.07403 0.08011 0.08671 0.08874 0.09367 0.09959 0.10597 0.11087 0.11471 0.11508 0.12152 0.12292 0.12621 0.13017 0.13280 0.13429 0.13673 0.14530 0.15030 0.15174 0.15366 0.15766 0.16012 0.16400 0.16927 0.17221 0.17795 0.18053 0.18369 0.18709 0.19399 0.19699 0.19974 0.20725 0.21170 0.21501 0.21928 0.22236 0.22711 0.23189 0.23535 0.24062 0.24382 0.24866 0.25756 0.25763 0.26730 0.27146 0.28358 0.28652 0.29214 0.29585 0.30003 0.30713 0.31419 0.31549 0.32797 0.32830 0.34013 0.34377 0.34657 0.35402 0.35694 0.36210 0.36388 0.36994 0.37680 0.37899 0.38878 0.39903 0.40705 0.41813 0.41975 0.43153 0.43783 0.44357 0.44757 0.44860 0.45335 0.46340 0.47584 0.47919 0.48999 0.49405 0.50201 0.50460 0.51371 0.51916 0.52755 0.53352 0.53749 0.54212 0.55368 0.55843 0.57021 0.57249 0.58036 0.58714 0.59653 0.60572 0.62145 0.62881 0.64601 0.64937 0.67355 0.68501 0.69265 0.71863 0.74151 0.76032 0.78009 0.80990 0.81685 0.81873 0.83702 0.85961 0.86616 0.87032 0.88686 0.89657 0.91016 0.91617 0.92429 0.94248 0.94747 0.94960 0.95699 0.96400 0.97601 0.98286 0.98948 1.00269 1.01232 1.01808 1.02948 1.04826 1.06149 1.07387 1.08343 1.09533 1.10947 1.11522 1.13153 1.13871 1.14599 1.15634 1.16818 1.17801 1.19233 1.20724 1.21402 1.22797 1.25411 1.25549 1.26899 1.28260 1.30832 1.31657 1.33786 1.34531 1.35395 1.38224 1.40858 1.42350 1.45795 1.50113 1.53759 1.65069 1.66407 1.71951 1.79308 22.36694 22.43051 22.51270 22.55416 22.57961 22.59119 22.60230 22.61900 22.63993 22.65683 22.66690 22.67233 22.68152 22.68446 22.69904 22.71741 22.73844 22.74895 22.75993 22.76370 22.77650 41.56297 41.56928 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.450118 -0.236087 -0.119465 0.347797 -0.168279 -0.098233 -0.549781 0.048450 -0.565023 -0.515626 -0.073789 -0.228313 -0.499678 -0.680897 -0.828521 0.538500 -0.466244 -0.763265 0.227132 -0.541273 -0.580802 0.178167 -0.553016 0.258059 0.224424 0.235168 0.208295 0.217379 0.216821 0.231169 0.209992 0.222868 0.221687 0.227708 0.238883 0.243899 0.221651 0.237618 0.223278 0.233915 0.238539 0.214113 0.221752 0.228372 0.233334 0.214292 0.342540 0.242927 0.224820 0.257739 0.287129 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C C C C C C C C C C C C C -0.107578 -0.236087 0.138594 0.347797 0.056144 0.136935 -0.124107 0.048450 -0.117034 -0.082767 0.147898 -0.000605 -0.016896 -0.221629 -0.132790 0.538500 -0.030379 -0.087267 0.227132 -0.073527 -0.323064 0.178167 -0.265887 0.00000 1.89701499e+00 -3.93166960e-01 -9.01631641e-01 3.02696623e+02 -9.27889417e+00 2.07622740e+02 -1.56185706e+01 8.63569724e-02 1.63235444e+02 -9.7160 -0.0005 0.0003 0.0006 9.1254 11.7041 33.2976 47.0640 66.2948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0797 47.0209 66.2664 84.7710 93.7161 126.1907 143.2558 163.1266 172.8005 184.1806 186.6745 205.5940 208.3666 226.5271 247.8591 264.6565 278.5784 310.7940 314.4313 329.3805 340.9347 353.1342 385.2444 390.3715 406.4162 413.9760 432.2094 438.7296 469.0072 471.3449 485.6927 511.8770 519.9851 533.7383 569.5509 597.5752 609.8545 618.9882 634.7955 642.1050 659.4390 690.2412 723.0383 759.5666 789.2536 801.5335 816.9549 825.2825 850.7828 871.3223 887.5303 892.2903 909.4914 918.4600 937.6164 955.3320 962.8212 971.7644 986.2177 1001.1165 1008.9682 1016.9281 1030.8332 1032.0289 1046.7458 1054.1665 1065.9953 1081.9735 1086.5637 1100.3554 1113.7695 1123.8840 1140.9115 1147.8889 1153.1521 1165.6335 1176.8302 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